PC-Compounds ::= {
  {
    id {
      id cid 52914809
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        34,
        34,
        35
      },
      aid2 {
        33,
        34,
        12,
        14,
        32,
        9,
        10,
        12,
        12,
        13,
        14,
        32,
        33,
        55,
        33,
        35,
        11,
        17,
        15,
        36,
        37,
        14,
        18,
        16,
        38,
        39,
        21,
        22,
        23,
        24,
        19,
        40,
        20,
        41,
        20,
        42,
        43,
        26,
        44,
        27,
        45,
        28,
        46,
        29,
        47,
        26,
        27,
        31,
        48,
        49,
        30,
        50,
        30,
        51,
        32,
        52,
        53,
        54,
        35,
        56,
        57
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { -68374, 10, -4 },
              { 12667, 10, -4 },
              { 2458, 10, -3 },
              { -46822, 10, -4 },
              { 30683, 10, -4 },
              { 18162, 10, -4 },
              { -50235, 10, -4 },
              { -70136, 10, -4 },
              { 39218, 10, -4 },
              { 33143, 10, -4 },
              { 37154, 10, -4 },
              { 19992, 10, -4 },
              { 6927, 10, -4 },
              { 26166, 10, -4 },
              { 28261, 10, -4 },
              { -6162, 10, -4 },
              { 4985, 10, -3 },
              { 45452, 10, -4 },
              { 5812, 10, -3 },
              { 55922, 10, -4 },
              { 37204, 10, -4 },
              { 1478, 10, -3 },
              { -8178, 10, -4 },
              { -16304, 10, -4 },
              { 19184, 10, -4 },
              { 32664, 10, -4 },
              { 10241, 10, -4 },
              { -20335, 10, -4 },
              { -28461, 10, -4 },
              { -30479, 10, -4 },
              { 14334, 10, -4 },
              { -4316, 10, -3 },
              { -62602, 10, -4 },
              { -8213, 10, -3 },
              { -81329, 10, -4 },
              { 43756, 10, -4 },
              { 27903, 10, -4 },
              { 6816, 10, -4 },
              { 8233, 10, -4 },
              { 52511, 10, -4 },
              { 43909, 10, -4 },
              { 66344, 10, -4 },
              { 62352, 10, -4 },
              { 4769, 10, -3 },
              { 7637, 10, -4 },
              { -444, 10, -4 },
              { -14906, 10, -4 },
              { 39719, 10, -4 },
              { -285, 10, -4 },
              { -2168, 10, -3 },
              { -36177, 10, -4 },
              { 15055, 10, -4 },
              { 3912, 10, -4 },
              { 2023, 10, -3 },
              { -46235, 10, -4 },
              { -89888, 10, -4 },
              { -88706, 10, -4 }
            },
            y {
              { -14775, 10, -4 },
              { 608, 10, -3 },
              { 36852, 10, -4 },
              { 12907, 10, -4 },
              { 1327, 10, -4 },
              { 21458, 10, -4 },
              { 1383, 10, -4 },
              { -4747, 10, -4 },
              { 5112, 10, -4 },
              { -11385, 10, -4 },
              { 17233, 10, -4 },
              { 9363, 10, -4 },
              { 29877, 10, -4 },
              { 26108, 10, -4 },
              { -23097, 10, -4 },
              { 24627, 10, -4 },
              { -3028, 10, -4 },
              { 21165, 10, -4 },
              { 869, 10, -4 },
              { 12966, 10, -4 },
              { -33034, 10, -4 },
              { -24054, 10, -4 },
              { 23187, 10, -4 },
              { 21188, 10, -4 },
              { -44887, 10, -4 },
              { -43929, 10, -4 },
              { -3495, 10, -3 },
              { 18309, 10, -4 },
              { 16308, 10, -4 },
              { 14871, 10, -4 },
              { -56544, 10, -4 },
              { 9792, 10, -4 },
              { -5171, 10, -4 },
              { -18809, 10, -4 },
              { -12571, 10, -4 },
              { -12155, 10, -4 },
              { -11565, 10, -4 },
              { 30361, 10, -4 },
              { 4018, 10, -3 },
              { -12318, 10, -4 },
              { 30588, 10, -4 },
              { -5522, 10, -4 },
              { 16023, 10, -4 },
              { -32627, 10, -4 },
              { -16469, 10, -4 },
              { 25872, 10, -4 },
              { 22332, 10, -4 },
              { -5163, 10, -3 },
              { -35582, 10, -4 },
              { 17235, 10, -4 },
              { 14134, 10, -4 },
              { -54358, 10, -4 },
              { -58906, 10, -4 },
              { -65519, 10, -4 },
              { -966, 10, -4 },
              { -25323, 10, -4 },
              { -13408, 10, -4 }
            },
            z {
              { -12132, 10, -4 },
              { -24753, 10, -4 },
              { 7988, 10, -4 },
              { 18838, 10, -4 },
              { -11024, 10, -4 },
              { -8295, 10, -4 },
              { -1316, 10, -4 },
              { 11629, 10, -4 },
              { -248, 10, -4 },
              { -17834, 10, -4 },
              { 6358, 10, -4 },
              { -15351, 10, -4 },
              { -12329, 10, -4 },
              { 2236, 10, -4 },
              { -9807, 10, -4 },
              { -7179, 10, -4 },
              { 405, 10, -3 },
              { 16976, 10, -4 },
              { 14619, 10, -4 },
              { 21083, 10, -4 },
              { -5827, 10, -4 },
              { -6355, 10, -4 },
              { 6549, 10, -4 },
              { -16116, 10, -4 },
              { 5059, 10, -4 },
              { 1604, 10, -4 },
              { 1077, 10, -4 },
              { 11338, 10, -4 },
              { -11327, 10, -4 },
              { 24, 10, -2 },
              { 13, 10, -1 },
              { 7389, 10, -4 },
              { 866, 10, -4 },
              { -272, 10, -3 },
              { 9554, 10, -4 },
              { -20488, 10, -4 },
              { -27474, 10, -4 },
              { -23291, 10, -4 },
              { -8821, 10, -4 },
              { -779, 10, -4 },
              { 22168, 10, -4 },
              { 17705, 10, -4 },
              { 2928, 10, -3 },
              { -8635, 10, -4 },
              { -9415, 10, -4 },
              { 13683, 10, -4 },
              { -26833, 10, -4 },
              { 4612, 10, -4 },
              { 3706, 10, -4 },
              { 2207, 10, -3 },
              { -18651, 10, -4 },
              { 23701, 10, -4 },
              { 10596, 10, -4 },
              { 10843, 10, -4 },
              { -10351, 10, -4 },
              { -6481, 10, -4 },
              { 17419, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03276A7900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 968248, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45698, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10190108 129 18411415116475092662",
                  "10316853 100 18411141367912100582",
                  "11070050 100 17916284139929870488",
                  "11443803 9 17605013558211950316",
                  "11478447 30 17755289085704422779",
                  "11828532 37 17168715253259901377",
                  "12202916 173 17895186740084420440",
                  "12596602 18 17346606257462108089",
                  "12977781 61 17899393321269807781",
                  "1361 2 18410015463694694099",
                  "14910700 183 18267294503586561920",
                  "15183329 4 13840251599279370869",
                  "15347590 135 17989200477538543825",
                  "15510800 12 18041572398819211339",
                  "19315092 285 18201439108321691915",
                  "20028762 73 18341047514194161622",
                  "20609170 109 16379120511553680242",
                  "20775530 9 17754754731336145946",
                  "21057603 30 11526804487343516370",
                  "21197605 99 18343018934374598510",
                  "22956985 138 18119241762983034642",
                  "25222932 49 18343862203773496349",
                  "50009960 94 17970892376291469747",
                  "5104073 3 17703519792275611649",
                  "5309563 4 18267309737634886172",
                  "57724786 102 9583220739834416835",
                  "58902169 19 11963381977705396761",
                  "86090 222 18335428962642369090",
                  "9831232 110 18260833692300592493"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6866, 10, -1 },
                  { 1747, 10, -2 },
                  { 602, 10, -2 },
                  { 18, 10, -1 },
                  { 4181, 10, -2 },
                  { 838, 10, -2 },
                  { -14, 10, -2 },
                  { 642, 10, -2 },
                  { 61, 10, -1 },
                  { -643, 10, -2 },
                  { 108, 10, -2 },
                  { -84, 10, -2 },
                  { -58, 10, -2 },
                  { 92, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1502247, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3725, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              29,
              61,
              72,
              113,
              31,
              101,
              57,
              115,
              47,
              59,
              76,
              111,
              104,
              15,
              107,
              129,
              66,
              100,
              99,
              27,
              81,
              74,
              17,
              114,
              130,
              51,
              83,
              28,
              119,
              60,
              71,
              93,
              55,
              48,
              50,
              79,
              89,
              126,
              69,
              97,
              105,
              121,
              20,
              54,
              84,
              80,
              96,
              73,
              103,
              65,
              56,
              77,
              91,
              45,
              82,
              49,
              90,
              116,
              30,
              78,
              58,
              24,
              67,
              12,
              123,
              98,
              23,
              42,
              62,
              112,
              68,
              92,
              122,
              120,
              108,
              25,
              18,
              117,
              10,
              85,
              70,
              125,
              8,
              19,
              26,
              53,
              11,
              40,
              110,
              46,
              41,
              38,
              34,
              88,
              6,
              37,
              52,
              7,
              36,
              87,
              118,
              63,
              127,
              86,
              35,
              102,
              16,
              21,
              13,
              75,
              14,
              109,
              128,
              22,
              124,
              32,
              4,
              9,
              39,
              94,
              33,
              64,
              43,
              3,
              106,
              5,
              95,
              2,
              44
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "50",
          "1 -0.08",
          "10 0.44",
          "11 0.09",
          "12 0.69",
          "13 0.44",
          "14 0.54",
          "15 -0.14",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.09",
          "31 0.14",
          "32 0.54",
          "33 0.44",
          "34 -0.11",
          "35 0.08",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.48",
          "50 0.15",
          "51 0.15",
          "55 0.37",
          "56 0.15",
          "57 0.15",
          "6 -0.42",
          "7 -0.49",
          "8 -0.57",
          "9 0.12"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 7, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "5 1 8 33 34 35 rings",
          "6 15 21 22 25 26 27 rings",
          "6 16 23 24 28 29 30 rings",
          "6 5 6 9 11 12 14 rings",
          "6 9 11 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}